N-ethyl-6-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 622731
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn2c1ncc(c2)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H22N6O2/c1-5-22(10-14-20-15(25-21-14)6-11(2)3)17(24)13-8-19-23-9-12(4)7-18-16(13)23/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: PIZNKIDASIHBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4449742
• LogD (pH = 7.4): 2.4449773
• Log P: 2.4449773
• 摩尔折射率: 105.3918 cm^3
• 极化性: 34.567547 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.35
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 6